methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate

C22H25F4NO4S — CID 139616929

IUPACmethyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate
SMILESCOC(=O)CCCCCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C22H25F4NO4S/c1-31-21(28)10-5-3-2-4-9-20(16-11-13-18(23)14-12-16)27-32(29,30)19-8-6-7-17(15-19)22(24,25)26/h6-8,11-15,20,27H,2-5,9-10H2,1H3
InChIKeyJPICYVFJNQXQFI-UHFFFAOYSA-N
MW475.50 g/mol
LogP5.38
Rot. Bonds11

About methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate

methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate (PubChem CID 139616929) has the molecular formula C22H25F4NO4S and a molecular weight of 475.50 g/mol. Its IUPAC name is methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate.

Molecular Properties

Compound Namemethyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate
PubChem CID139616929
Molecular FormulaC22H25F4NO4S
Molecular Weight475.50 g/mol
Exact Mass475.14
IUPAC Namemethyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate
SMILESCOC(=O)CCCCCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C22H25F4NO4S/c1-31-21(28)10-5-3-2-4-9-20(16-11-13-18(23)14-12-16)27-32(29,30)19-8-6-7-17(15-19)22(24,25)26/h6-8,11-15,20,27H,2-5,9-10H2,1H3
InChIKeyJPICYVFJNQXQFI-UHFFFAOYSA-N
XLogP5.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
CID 139616966
methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate
CID 139616866
methyl 9-[(3-methylphenyl)sulfonylamino]-9-phenylnonanoate
CID 139616897
methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate
CID 67579712
N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 18286971
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765
methyl 9-[(4-methoxyphenyl)sulfonylamino]-9-phenylnonanoate
CID 139616851
7-(4-fluorophenyl)-7-[(4-methylphenyl)sulfonylamino]heptanoic acid
CID 139616882
7-(4-fluorophenyl)-7-[[2-(trifluoromethyl)phenyl]sulfonylamino]heptanoic acid
CID 139616889
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-3-(4-fluorophenyl)propyl]phenyl]butanoate
CID 23353815
methyl 8-[(2-methylphenyl)sulfonylamino]-8-phenyloctanoate
CID 139616772
8-[(4-chlorophenyl)sulfonylamino]-8-[4-(trifluoromethyl)phenyl]octanoic acid
CID 139616892

Frequently Asked Questions

What is the IUPAC name of methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate?
The IUPAC name of methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate (CID 139616929) is methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate.
What is the SMILES notation for methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate?
The canonical SMILES for methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate is COC(=O)CCCCCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate?
The InChIKey is JPICYVFJNQXQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4NO4S/c1-31-21(28)10-5-3-2-4-9-20(16-11-13-18(23)14-12-16)27-32(29,30)19-8-6-7-17(15-19)22(24,25)26/h6-8,11-15,20,27H,2-5,9-10H2,1H3.
What are the key properties of methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate?
methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate has a molecular weight of 475.50 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-fluorophenyl)-8-[[3-(trifluoromethyl)phenyl]sulfonylamino]octanoate is sourced from PubChem (CID 139616929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).